Tert-butyl 4,4,4-trichlorobutanoate
TL;DR: Tert-butyl 4,4,4-trichlorobutanoate (CAS 119060-48-9) is a chemical compound with molecular formula C8H13Cl3O2 and molecular weight 245.99811 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
tert-butyl 4,4,4-trichlorobutanoate
Also Known As: tert-butyl 4,4,4-trichlorobutanoate, 4,4,4-Trichlorobutyric acid tert-butyl ester, J1.088.457H, Butanoic acid, 4,4,4-trichloro-, 1,1-dimethylethyl ester, Butanoic acid,4,4,4-trichloro-, 1,1-dimethylethyl ester
Technical Specifications
| Molecular Formula | C8H13Cl3O2 |
| Molecular Weight | 245.99811 g/mol |
| XLogP | 3.2 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 245.99811 Da |
| Heavy Atoms | 13 |
| Complexity | 179.0 |
| SMILES | CC(C)(C)OC(=O)CCC(Cl)(Cl)Cl |
| InChIKey | YEMUJFOOIIUEGT-UHFFFAOYSA-N |
Chemical Property Profile of Tert-butyl 4,4,4-trichlorobutanoate
Property Insights of Tert-butyl 4,4,4-trichlorobutanoate
The XLogP value of 3.2 indicates that Tert-butyl 4,4,4-trichlorobutanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Tert-butyl 4,4,4-trichlorobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Tert-butyl 4,4,4-trichlorobutanoate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Tert-butyl 4,4,4-trichlorobutanoate?
The CAS number of Tert-butyl 4,4,4-trichlorobutanoate is 119060-48-9.
What is the molecular formula of Tert-butyl 4,4,4-trichlorobutanoate?
The molecular formula of Tert-butyl 4,4,4-trichlorobutanoate is C8H13Cl3O2.
What is the molecular weight of Tert-butyl 4,4,4-trichlorobutanoate?
The molecular weight of Tert-butyl 4,4,4-trichlorobutanoate is 245.99811 g/mol.
Where can I buy Tert-butyl 4,4,4-trichlorobutanoate?
You can request a quote for Tert-butyl 4,4,4-trichlorobutanoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Tert-butyl 4,4,4-trichlorobutanoate?
Yes, CoreyChem provides custom synthesis services for Tert-butyl 4,4,4-trichlorobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.